(3R,4R)-3,4-dimethyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 632402
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CCCc1ncncc1C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C14H21N3O2/c1-4-5-12-11(6-15-9-16-12)13(18)17-7-10(2)14(3,19)8-17/h6,9-10,19H,4-5,7-8H2,1-3H3/t10-,14+/m1/s1
• InChIKey: IFHZRVOLZFTMHE-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64218664
• LogD (pH = 7.4): 0.6422024
• Log P: 0.6422026
• 摩尔折射率: 73.327 cm^3
• 极化性: 27.781246 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3